2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetic acid

C13H22N2O3 — CID 58136033

IUPAC2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetic acid
SMILESCN1CCC(C2CCN(C(=O)C(=O)O)CC2)CC1
InChIInChI=1S/C13H22N2O3/c1-14-6-2-10(3-7-14)11-4-8-15(9-5-11)12(16)13(17)18/h10-11H,2-9H2,1H3,(H,17,18)
InChIKeyOXNADVSXFQZEMO-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.65
Rot. Bonds1

About 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetic acid

2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetic acid (PubChem CID 58136033) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetic acid
PubChem CID58136033
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetic acid
SMILESCN1CCC(C2CCN(C(=O)C(=O)O)CC2)CC1
InChIInChI=1S/C13H22N2O3/c1-14-6-2-10(3-7-14)11-4-8-15(9-5-11)12(16)13(17)18/h10-11H,2-9H2,1H3,(H,17,18)
InChIKeyOXNADVSXFQZEMO-UHFFFAOYSA-N
XLogP0.65
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-2-(4-piperidin-4-ylpiperidin-1-yl)ethane-1,2-dione
CID 167755493
methane;1-methyl-4-(1-methylpiperidin-4-yl)piperidine
CID 158947160
2-[4-(dimethylamino)piperidin-1-yl]-2-oxoacetic acid
CID 43586380
2-(4-cyclopentylpiperidin-1-yl)-N-[1-(1-methylpiperidin-4-yl)ethyl]-2-oxoacetamide
CID 154859661
(2R)-2-amino-3-methyl-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]butan-1-one
CID 69143170
ethane;1-methyl-4-(1-methylpiperidin-4-yl)azepane
CID 143899908
2-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]-2-oxoacetic acid
CID 124680668
(2R)-2-amino-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 23540162
(2R,3R)-2-amino-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]butan-1-one;hydrochloride
CID 23540159
4-(1-methylpiperidin-4-yl)cyclohexan-1-ol
CID 58103882
3-morpholin-4-ylpropyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate
CID 58135814
(2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one
CID 69329121

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetic acid (CID 58136033) is 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetic acid is CN1CCC(C2CCN(C(=O)C(=O)O)CC2)CC1.
What is the InChIKey of 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetic acid?
The InChIKey is OXNADVSXFQZEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-14-6-2-10(3-7-14)11-4-8-15(9-5-11)12(16)13(17)18/h10-11H,2-9H2,1H3,(H,17,18).
What are the key properties of 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetic acid?
2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetic acid has a molecular weight of 254.33 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 58136033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).